5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide

C22H26BrN3O5S — CID 17357658

IUPAC5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C22H26BrN3O5S/c1-14(2)15-4-7-17(8-5-15)31-13-20(27)25-26-22(32)24-21(28)18-12-16(23)6-9-19(18)30-11-10-29-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,27)(H2,24,26,28,32)
InChIKeyRVHPFINLZMRMSO-UHFFFAOYSA-N
MW524.44 g/mol
LogP3.31
Rot. Bonds9

About 5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide

5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 17357658) has the molecular formula C22H26BrN3O5S and a molecular weight of 524.44 g/mol. Its IUPAC name is 5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID17357658
Molecular FormulaC22H26BrN3O5S
Molecular Weight524.44 g/mol
Exact Mass523.08
IUPAC Name5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C22H26BrN3O5S/c1-14(2)15-4-7-17(8-5-15)31-13-20(27)25-26-22(32)24-21(28)18-12-16(23)6-9-19(18)30-11-10-29-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,27)(H2,24,26,28,32)
InChIKeyRVHPFINLZMRMSO-UHFFFAOYSA-N
XLogP3.31
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357698
5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357724
5-bromo-N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357721
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357717
5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17094608
5-bromo-2-(3-methylbutoxy)-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 17350845
5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 17094680
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351221
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351198
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046823
5-bromo-2-(2-methoxyethoxy)-N'-[2-(4-methoxyphenoxy)acetyl]benzohydrazide
CID 17357334
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357747

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 17357658) is 5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide is COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1.
What is the InChIKey of 5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is RVHPFINLZMRMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O5S/c1-14(2)15-4-7-17(8-5-15)31-13-20(27)25-26-22(32)24-21(28)18-12-16(23)6-9-19(18)30-11-10-29-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,27)(H2,24,26,28,32).
What are the key properties of 5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 524.44 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17357658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).